Theoretical analysis of the fluxional behaviour of cyclooctatetraene Ru and Ni complexes

Cyclooctatetraene in metal complexes—planar does not mean aromatic

“…Z 2 , Z 4 , Z 6 and Z 8 . 16,[25][26][27][28][29][30][31] Therefore, an essential conformational variety of the COT ring can be observed for metal complexes. These changes in conformational properties are often considered as the result of charging of the COT ring and in consequence full or partial aromatization of that ring (4n p-electron structure in COT vs. 4n+2 p-electron structure in its dianion).…”

“…(See ref 30. for experimental studies (including the synthesis and X-ray analysis) and ref 31. for some theoretical studies devoted to analogues of those systems.)…”

Structural properties of the trimetallic acetylide complex [{Ru(CO)2(η5C5H5)}3(η1:η1:η2:-CC)]+

“…The overall result is the weak attractive interaction between the two fragments, due to the small overlap population between [CBC À2 ] and [Ru] fragments, 0.035, and due the antibonding character of the occupied orbitals, HOMO and HOMO-1. This bonding situation suggests that the union ([CBC À2 ]-[Ru]) could be flexible, and therefore a good target for the fluxional process [12,13]. In order to gain a better quantitative understanding of the bonding situation in the title complex, we performed an energy decomposition analysis (EDA) [14].…”